[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C33H43N3O3S — CID 4183858

About [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 4183858) has the molecular formula C33H43N3O3S and a molecular weight of 561.79 g/mol. Its IUPAC name is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

• Compound Name: [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• PubChem CID: 4183858
• Molecular Formula: C33H43N3O3S
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.30
• IUPAC Name: [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• SMILES: COc1ccc(CCN(Cc2ccc(C)cc2)Cc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cs2)cc1OC
• InChI: InChI=1S/C33H43N3O3S/c1-23-7-9-25(10-8-23)18-35(14-13-24-11-12-28(38-5)29(15-24)39-6)19-30-34-27(20-40-30)31(37)36-22-33(4)17-26(36)16-32(2,3)21-33/h7-12,15,20,26H,13-14,16-19,21-22H2,1-6H3
• InChIKey: RHGHKCXDTAJRAC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 4183858) is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

What is the SMILES notation for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The canonical SMILES for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(CCN(Cc2ccc(C)cc2)Cc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cs2)cc1OC.

What is the InChIKey of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The InChIKey is RHGHKCXDTAJRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3S/c1-23-7-9-25(10-8-23)18-35(14-13-24-11-12-28(38-5)29(15-24)39-6)19-30-34-27(20-40-30)31(37)36-22-33(4)17-26(36)16-32(2,3)21-33/h7-12,15,20,26H,13-14,16-19,21-22H2,1-6H3.

What are the key properties of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 561.79 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 4183858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).